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1,3‐dibromo‐2‐methoxy‐4‐methyl‐5‐nitrobenzene - 97%, high purity , CAS No.62265-99-0
Basic Description
Synonyms
62265-99-0 | 1,3-dibromo-2-methoxy-4-methyl-5-nitrobenzene | 2,6-Dibromo-3-methyl-4-nitroanisole | Benzene, 1,3-dibromo-2-methoxy-4-methyl-5-nitro- | 1,3-Dibromo-2-methoxy-4-methyl-5-nitro-benzene | MFCD23099204 | EINECS 263-479-7 | Benzene,1,3-dibromo-2-methoxy-4-meth
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Nitrobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Nitrophenyl ethers
Alternative Parents
Nitrotoluenes Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrophenyl ether - Methoxyaniline - Nitrotoluene - Anisole - Phenoxy compound - Nitroaromatic compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic oxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
1,3-dibromo-2-methoxy-4-methyl-5-nitrobenzene
INCHI
InChI=1S/C8H7Br2NO3/c1-4-6(11(12)13)3-5(9)8(14-2)7(4)10/h3H,1-2H3
InChIKey
RBAJFFLBHVZCDY-UHFFFAOYSA-N
Smiles
CC1=C(C(=C(C=C1[N+](=O)[O-])Br)OC)Br
Isomeric SMILES
CC1=C(C(=C(C=C1[N+](=O)[O-])Br)OC)Br
Molecular Weight
324.954
Reaxy-Rn
38977166
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38977166&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
324.950 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
324.877 Da
Monoisotopic Mass
322.879 Da
Topological Polar Surface Area
55.100 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
221.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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